Understanding drug‐likeness

Cited by (280)

Items 101–200 of 280

1. Synthesis, molecular docking, drug‐likeness analysis, and ADMET prediction of nickel and zinc tetraphenyl‐porphyrin complexes as possible antioxidant agents
   Elhafnaoui Lanez, Lalmi Zerrouk, Lazhar Bechki, Touhami Lanez, Aicha Adaika, Nadjiba Zegheb, Kaouther Nesba · 2024 · Journal of the Chinese Chemical Society
2. Consensus Modeling for Predicting Chemical Binding to Transthyretin as the Winning Solution of the Tox24 Challenge
   Dmitriy M. Makarov, Alexander Andreevich Ksenofontov, Yury A. Budkov · 2025 · Chemical Research in Toxicology
3. A Comprehensive Cheminformatics Analysis of Structural Features Affecting the Binding Activity of Fullerene Derivatives
   Natalja Fjodorova, Marjana Novič, Katja Venko, Bakhtiyor Rasulev · 2020 · Nanomaterials
4. Quantum chemical, spectroscopic, hirshfeld surface and molecular docking studies on 2-aminobenzothiazole
   Mohit Kumar, Meenakshi Singh, Gautam Jaiswar, Ram Sunil Kumar Lalji, Brajendra K. Singh, Arun Sharma, Ghazala Khanum, Aysha Fatima, Anuj Kumar, Jaipal et al. · 2021 · Journal of Molecular Structure
5. Optimization of physicochemical properties is a strategy to improve drug-likeness associated with activity: Novel active and selective compounds against Trypanosoma cruzi
   Marina Themoteo Varela, Maiara Amaral, Maiara Maria Romanelli, Erica V. de Castro Levatti, André G. Tempone, João Paulo S. Fernandes · 2022 · European Journal of Pharmaceutical Sciences
6. Design and Computational Analysis of an MMP9 Inhibitor in Hypoxia-Induced Glioblastoma Multiforme
   Smita Kumari, Pravir Kumar · 2023 · ACS Omega
7. Insulin sensitization by Feronia elephantum in fructose-induced hyperinsulinemic rats: Insights from computational and experimental pharmacology
   Prarambh S. R. Dwivedi, Vijaykumar P. Rasal, Rajashekar S. Chavan, Pukar Khanal, Vishakha Parab Gaonkar · 2023 · Journal of Ethnopharmacology
8. Molecular target prediction and docking of anti-thrombosis compounds and its activation on tissue-plasminogen activator to treat stroke
   Bader Alshehri, Rajendran Vijayakumar, Subramanian Senthilkumar, Ahmed Ismail, Ahmed Abdel-Hadi, Ranjay Kumar Choudhary, Kamal S. Albenasy, Saeed Banawas, Mohammed Alaidarous, Mathivathana Palanisamy · 2021 · Journal of King Saud University - Science
9. TextGrad: Automatic "Differentiation" via Text
   Yuksekgonul, Mert, Bianchi, Federico, Boen, Joseph, Liu, Sheng, Huang, Zhi, Guestrin, Carlos, Zou, James · 2024 · arXiv
10. Identification of Potential Inhibitors Targeting Non-Structural Proteins NS3 and NS5 of Dengue Virus Using Docking and Deep Learning Approaches
    Alomgir Hossain, Faria Tasnin Joti, Md. Shohag Hossain, Abdullah Al-Noman, Chomong Thowing, Mehjabin Mursona, Md. Robiul Islam, Md. Ekhtiar Rahman, Mohammad Nurul Matin, Md Azizul Haque · 2025 · Pharmaceuticals
11. Drug approval prediction based on the discrepancy in gene perturbation effects between cells and humans
    Minhyuk Park, Donghyo Kim, Inhae Kim, Sin‐Hyeog Im, Sanguk Kim · 2023 · EBioMedicine
12. Luteolin is a potential inhibitor of COVID-19: An in silico analysis
    Wenxiang Wang, Ce Yang, Jing Xia, Ning Li, Wei Xiong · 2023 · Medicine
13. Study on the Mechanism of Jiawei Shengjiang Powder in Improving Male Asthma-Induced Asthenospermia Based on Network Pharmacology and Bioinformatics
    Jisheng Wang, Xuefeng Gong, Junlong Feng, Haisong Li, Xiao Li, Sheng Deng, Pei-zhong Ren, Jiamei Wang, Ming-sheng Lv, Ruifeng Jin et al. · 2021 · Drug Design Development and Therapy
14. Opportunities and Considerations in the Application of Artificial Intelligence to Pharmacokinetic Prediction
    Matthew R. Wright · 2021 · Methods in molecular biology
15. Prophylactic and therapeutic potential of selected immunomodulatory agents from Ayurveda against coronaviruses amidst the current formidable scenario: an in silico analysis
    Anchal Trivedi, Rumana Ahmad, Sahabjada Siddiqui, Aparna Misra, Mohsin Ali Khan, Aditi Srivastava, Tanveer Ahamad, Mohammad Faheem Khan, Zeba Siddiqi, Gazala Afrin et al. · 2021 · Journal of Biomolecular Structure and Dynamics
16. Design and Synthesis of Novel Dual Cholinesterase Inhibitors: In Vitro Inhibition Studies Supported with Molecular Docking
    Mehmet Koca, Uğur Güller, Pınar Güller, Ziya Dağalan, Bilal Nişancı · 2022 · Chemistry & Biodiversity
17. Something for nothing: improved solvation free energy prediction with $${\Delta }$$-learning
    Fanwang Meng, Hanwen Zhang, Juan Samuel Collins-Ramirez, Paul W. Ayers · 2023 · Theoretical Chemistry Accounts
18. Pan-cancer analysis of CDC7 in human tumors: Integrative multi-omics insights and discovery of novel marine-based inhibitors through machine learning and computational approaches
    Ahmed Saif, Md. Tarikul Islam, Md. Obayed Raihan, Niloofar Yousefi, Md. Ajijur Rahman, Hafeez M. Faridi, Al Riyad Hasan, Mirza Mahfuj Hossain, Rasha Mohammed Saleem, Ghadeer Mohsen Albadrani et al. · 2025 · Computers in Biology and Medicine
19. Inhibitory effect of thymoquinone from Nigella sativa against SARS-CoV-2 main protease. An in-silico study
    Muhammad Tahir Khan, Arif Ali, Xiaoyong Wei, Tariq Nadeem, Shabbir Muhammad, Abdullah Godran Al-Sehemi, Dongqing Wei · 2022 · Brazilian Journal of Biology
20. Identification of promising methionine aminopeptidase enzyme inhibitors: A combine study of comprehensive virtual screening and dynamics simulation study
    Alhumaidi B. Alabbas · 2023 · Saudi Pharmaceutical Journal
21. A New and an Eco‐Friendly Approach for the Construction of Multi‐Functionalized Benzenes with Computational Studies
    Thirupathi Damera, Ramakanth Pagadala · 2023 · Chemistry & Biodiversity
22. Disease‐Specific Differentiation Between Drugs and Non‐Drugs Using Principal Component Analysis of Their Molecular Descriptor Space
    Alfonso T. García‐Sosa, Mare Oja, Csaba Hetényi, Uko Maran · 2012 · Molecular Informatics
23. A computational study of potent series of selective estrogen receptor degraders for breast cancer therapy
    Afaf Zekri, Dalal Harkati, Samir Kenouche, Basil A. Saleh, Radwan A. Alnajjar · 2022 · Journal of Biomolecular Structure and Dynamics
24. Cheminformatics and Machine Learning Approaches to Assess Aquatic Toxicity Profiles of Fullerene Derivatives
    Natalja Fjodorova, Marjana Novič, Katja Venko, Bakhtiyor Rasulev, Melek Türker Saçan, Gulcin Tugcu, Safiye Sağ Erdem, Alla P. Toropova, Andrey Andreevich Toropov · 2023 · International Journal of Molecular Sciences
25. In silico studies of alkaloids and their derivatives against N-acetyltransferase EIS protein from Mycobacterium tuberculosis
    Supriya P. Swain, Shahzaib Ahamad, Nikhil H. Samarth, Shailza Singh, Dinesh Kumar Gupta, Shailesh Kumar · 2023 · Journal of Biomolecular Structure and Dynamics
26. Mechanism of herb pair containing Astragali Radix and Spatholobi Caulis in the treatment of myelosuppression based on network pharmacology and experimental investigation
    Fei Peng, Wanying Hong, Yingyu Wang, Yunru Peng, Zhijun Fang · 2023 · Journal of Ethnopharmacology
27. Discovering Novel and Diverse Iron-Chelators in Silico
    Arijit Basu, Yang‐Sung Sohn, Mohamed Alyan, Rachel Nechushtai, Abraham Jacob Domb, Amiram Goldblum · 2016 · Journal of Chemical Information and Modeling
28. Predicting Target and Chemical Druggability
    Tudor Ionel Oprea, Catrin Hasselgren · 2017 · Elsevier eBooks
29. Anti-cancer potentials of aervine validated throughin silicomolecular docking, dynamics simulations, pharmacokinetic prediction andin vitroassessment of caspase – 3 in SW480 cell line
    Ramasamy Srinivasan, Desingu Kamalanathan, Thirumalaisamy Rathinavel, Muhammad Nasir Iqbal, Gnanendra Shanmugam · 2023 · Molecular Simulation
30. Structure-based discovery of multitarget directed anti-inflammatory p-nitrophenyl hydrazones; molecular docking, drug-likeness, in-silico pharmacokinetics, and toxicity studies.
    Sodeeq Babalola, Nosakhare Igie, Isaiah Odeyemi · 2022 · ChemRxiv
31. Benzoxazole-derivatives enhance progranulin expression and reverse the aberrant lysosomal proteome caused by GRN haploinsufficiency
    Rachel Tesla, Charlotte Guhl, Gordon Chandler Werthmann, Danielle Dixon, Basar Cenik, Yesu Addepalli, Jue Liang, Daniel M. Fass, Zachary Rosenthal, Stephen J. Haggarty et al. · 2024 · Nature Communications
32. ADME, Toxicity, Molecular Docking, Molecular Dynamics, Glucokinase activation, DPP‐IV, α‐amylase, and α‐glucosidase Inhibition Assays of Mangiferin and Friedelin for Antidiabetic Potential
    Ravikiran Maheshrao Suryawanshi, Rupali Bhalchandra Shimpi, Venugopal Muralidharan, Lalita Shashikant Nemade, Simhachalam Gurugubelli, Shahajan Baig, Sunayana Rahul Vikhe, Sachin A. Dhawale, Mohammad Rakib Mortuza, Sherouk Hussein Sweilam et al. · 2024 · Chemistry & Biodiversity
33. Exploration of New Dihydroindazole Derivatives as Promising Anti‐TB Agents: Design, Synthesis, In Silico, and Biological Evaluation
    Pardeep Kumar, Pradip Malik, Juned Ali, Deepanshi Saxena, Anuradha Singampalli, Bandela Rani, Sri Mounika Bellapukonda, Ankita Devi, Nagesh A. Bhale, Amol G. Dikundwar et al. · 2025 · Archiv der Pharmazie
34. In vitro Multistage Malaria Transmission Blocking Activity of Selected Malaria Box Compounds
    Hamisi M. Malebo, Sarah D’Alessandro, Yehenew Asmamaw Ebstie, Soré Harouna, Alain Rodrigue Tenoh, Shaaban J Katani, Silvia Parapini, Donatella Taramelli, Annette Habluetzel · 2020 · Drug Design Development and Therapy
35. Analysis of the uncharted, druglike property space by self-organizing maps
    Gergely Takács, Márk Sándor, Zoltán Szalai, Róbert Kiss, György T. Balogh · 2021 · Molecular Diversity
36. Analysis of SIKVAV’s receptor affinity, pharmacokinetics, and pharmacological characteristics: a matrikine with potent biological function
    Lívia Alves Filgueiras, Francisco das Chagas Pereira de Andrade, Samuel Iwao Maia Horita, Shubhangi D. Shirsat, Varenyam Achal, Mahendra Rai, Andrea Henriques‐Pons, Anderson Nogueira Mendes · 2024 · Journal of Biomolecular Structure and Dynamics
37. An Exploration in the Potential Substance Basis and Mechanism of Chuanxiong Rhizoma and Angelicae Dahuricae Radix on Analgesia Based on Network Pharmacology and Molecular Docking
    Tingting Zhao, Rui-Rui Lan, Shang-Dong Liang, Günther Schmalzing, Hongwei Gao, Alexei Verkhratsky, Chuan-Hua He, Hong Nie · 2021 · World Journal of Traditional Chinese Medicine
38. Systems Pharmacology Uncovers Multiple Mechanisms of Erxian Decoction (二仙汤) for Treatment of Premature Ovarian Failure
    Bo Du, Lihong Liu, Yu-juan Lv, Hao Ai · 2019 · Chinese Journal of Integrative Medicine
39. Size Doesn’t Matter: Predicting Physico- or Biochemical Properties Based on Dozens of Molecules
    Kirill V. Karpov, Artem A. Mitrofanov, Vadim Korolev, Valery Tkachenko · 2021 · The Journal of Physical Chemistry Letters
40. Investigation of some plant stilbenoids and their fragments for the identification of inhibitors of SARS-CoV-2 viral spike/ACE2 protein binding
    Cyril T. Namba-Nzanguim, Conrad Veranso Simoben, Boris Davy Bekono, Ian Tietjen, Joel A. Cassel, Joseph M. Salvino, Luis J. Montaner, Rohan A. Davis, Fidele Ntie‐Kang · 2024 · The Microbe
41. QSAR/QSPR Modeling in the Design of Drug Candidates with Balanced Pharmacodynamic and Pharmacokinetic Properties
    George Lambrinidis, Fotios N. Tsopelas, Costas Giaginis, Anna Tsantili‐Kakoulidou · 2017 · Challenges and advances in computational chemistry and physics
42. Optimization of Eugenol, Camphor, and Terpineol Mixture Using Simplex-Centroid Design for Targeted Inhibition of Key Antidiabetic Enzymes
    Amine Elbouzidi, Mohamed Jeddi, Abdellah Baraich, Mohamed Taibi, Mounir Haddou, Naoufal El Hachlafi, Meryem Idrissi Yahyaoui, Reda Bellaouchi, Bouchra El Guerrouj, Khalid Chaabane et al. · 2025 · Current Issues in Molecular Biology
43. Fabaceae Flavonoids Beyond the Commonplace: A Review of Chemical Diversity, Pharmacological Activities, Mass Spectrometric Profiling and In Silico Insights into Their Subclasses
    Ana Rita Rodrigues de Almeida Silva Brilhante, Gabriela Ribeiro de Sousa, Ana Karoline Silva de Aquino-Vital, Natanael Teles Ramos de Lima, Ranna Beatris de Lima Souza, Thalisson Amorim de Souza, Marcus Tullius Scotti, José Maria Barbosa‐Filho, Josean Fechine Tavares, Marcelo Sobral da Silva · 2025 · Plants
44. Current advancement in AI-integrated drug discovery: Methods and applications
    Yash Mathur, Arunabh Choudhury, Sneh Prabha, Mohammad Umar Saeed, Md Nayab Sulaimani, Taj Mohammad, Md. Imtaiyaz Hassan · 2025 · Biotechnology Advances
45. Cross evaluation of different classes of alpha-adrenergic receptor antagonists to identify overlapping pharmacophoric requirements
    Neetesh Pandey, Mukesh Yadav, Anuraj Nayarisseri, Meenakshi Ojha, Jyoti Prajapati, Saurabh K. Gupta · 2013 · Journal of Pharmacy Research
46. Pharmacokinetic and toxicological prediction of the chemical constituents of the essential oil of the leaves of Croton heliotropiifolius Kunth
    Rosemarie Brandim Marques, Maria das Dores Barreto Sousa, Wesley de Sousa Santos, Neirigelson Ferreira de Barros Leite, Esdras Morais Sobreiro Lima, Angélica Lima Soares, Charllyton Luís Sena da Costa, Francisco Artur e Silva Filho, Antônio Luíz Martins Maia Filho, Evandro Martins et al. · 2023 · Journal of Toxicology and Environmental Health
47. Polyamines and Related Nitrogen Compounds in the Chemotherapy of Neglected Diseases Caused by Kinetoplastids
    Juan Á. Bisceglia, María C. Mollo, Nadia Gruber, Liliana R. Orelli · 2018 · Current Topics in Medicinal Chemistry
48. Quantum chemical modeling, molecular docking, and ADMET evaluation of imidazole phenothiazine hybrids
    Deepanjali Shukla, Iqbal Azad, Sabahat Yasmeen Sheikh, Saud Nusrat Ali, Naseem Saud Ahmad, Azhar Kamal, Mohd Faiyyaz, Abdul Rahman Khan, Varish Ahmad, Anwar A. Alghamdi et al. · 2025 · Scientific Reports
49. CLaSP: A Contrastive Learning-Guided Latent Scoring Platform for Comprehensive Drug-Likeness Evaluation
    Xinmin Li, Long Chen, Hongbo Yu, Le Xiong, Wenxiang Song, Xiang Li, Guixia Liu, Weihua Li, Yun Tang · 2025 · Journal of Medicinal Chemistry
50. Design, synthesis, and antitumor screening of new thiazole, thiazolopyrimidine, and thiazolotriazine derivatives as potent inhibitors of VEGFR‐2
    Alaa A. Abd Elhameed, Ahmed R. Ali, Hazem A. Ghabbour, Said M. Bayomi, Nadia S. El‐Gohary · 2023 · Drug Development Research
51. <Review> A Mini-review on Chemoinformatics Approaches for Drug Discovery
    Norihito Kawashita, Hiroyuki Yamasaki, Tomoyuki Miyao, Kentaro Kawai, Yoshitake Sakae, Takeshi Ishikawa, Kenichi Mori, Shinya Nakamura, Hiromasa Kaneko · 2015 · Journal of Computer Aided Chemistry
52. In silico ADME/Pharmacokinetic and Target Prediction Studies of Ethambutol as Drug Molecule
    Arnav Joshi, Sakshi V. Khairnar, Hemchandra K. Chaudhari · 2022 · Infectious Disorders - Drug Targets
53. Comprehensive Computational Analysis of Molecular Properties and Interactions in Bioactive Compounds
    Yousif Hussein Azeez, Khdir Ahmed Othman, Rebaz Anwar Omer, İbrahim Nazem Qader · 2024 · Russian Journal of Physical Chemistry A
54. Linking ordinal log-linear models with Correspondence Analysis: an application to estimating drug-likeness in the drug discovery process
    Sidra Zafar, Salman Arif Cheema, Eric J. Beh, Irene L. Hudson, Hudson, S, Andrew David Abell · 2013 · International Congress on Modelling and Simulation (MODSIM)
55. Generation of Rational Drug-like Molecular Structures Through a Multiple-Objective Reinforcement Learning Framework
    Xiangying Zhang, Haotian Gao, Yifei Qi, Yan Li, Renxiao Wang · 2024 · Molecules
56. Rational Design and Optimization of Novel PDE5 Inhibitors for Targeted Colorectal Cancer Therapy: An In Silico Approach
    Samson Marvellous Oladeji, Deborah Ngozi Conteh, Lukman Abidemi Bello, Abayomi Emmanuel Adegboyega, Oluwatosin Sarah Shokunbi · 2025 · International Journal of Molecular Sciences
57. In silico discovery of new ornithine decarboxylase inhibitor with potential for human African trypanosomiasis treatment
    Lukman Kehinde Akinola, Mohnad Abdalla, H Abubakar, Khadija Abdullahi Abubakar, Saratu Muhammad Rabiu, Mustapha Rufai, Naja’atu Zakariyyah Umar · 2025 · Discover Chemistry.
58. Molecular Dynamics Simulations of Essential Oil Ingredients Associated with Hyperbranched Polymer Drug Carriers
    Vasilios Raptis, Kostas Karatasos · 2022 · Polymers
59. Investigating the anti-obesity potential of Nelumbo nucifera leaf bioactive compounds through machine learning and computational biology methods
    Hongyun Huang, Chengyu Liu, Can Cao, Moxi Chen, Ruyin Li, Jianchun Yu · 2024 · Frontiers in Pharmacology
60. Optimization and biological evaluation of aminopyrimidine-based IκB kinase β inhibitors with potent anti-inflammatory effects
    Yongje Shin, Sang Min Lim, HONG HUA YAN, Sungwoo Jung, Zhenghuan Fang, Kyung Hee Jung, Soon‐Sun Hong, Sungwoo Hong · 2016 · European Journal of Medicinal Chemistry
61. Elucidating the role of phytocompounds from Brassica oleracea var. italic (Broccoli) on hyperthyroidism: an in-silico approach
    Derina J Pearlin D, Shruthi Shanmugasundaram, Karunya Sri Chandra Mohan, Velayutham Siva Bharathi, Jins K. Abraham, Parthiban Anbazhagan, Parasuraman Pavadai, Sureshbabu Ram Kumar Pandian, Krishnan Sundar, Selvaraj Kunjiappan · 2024 · In Silico Pharmacology
62. Crystal Polymorph Search in the NPT Ensemble via a Deposition/Sublimation Alchemical Path
    Aaron J. Nessler, Okimasa Okada, Yuya Kinoshita, Koki Nishimura, Hiroomi NAGATA, Kaori Fukuzawa, Etsuo Yonemochi, Michael J. Schnieders · 2024 · Crystal Growth & Design
63. Bioflavonoids as potential target inhibitors in COVID-19: An in silico analysis
    Uma Sankar Gorla, Koteswara Rao GSN, Umasankar Kulandaivelu · 2021 · Journal of Research in Pharmacy
64. Coping with Combinatorial Space in Molecular Design
    Florian Lauck, Matthias Rarey · 2013
65. Synthesis, characterization, DFT studies, target prediction, molecular docking, and ADMET properties of the Schiff base 2-[2-[(2-Hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol and its Ni(II) and Co(II) complexes
    Md. Sohanur Rahman, Md. Sohel Rana, Noor Mohammad Azbar Rayhan, Abu Hurayra Emad, Shamiha Binte Matin, Md. Kudrat‐E‐Zahan, Md. Faruk Hossen, Md. Ali Asraf · 2025 · Spectroscopy Letters
66. Computational and immunoinformatics approaches for designing phytocompound-based drugs and a multi-epitope vaccine targeting FemA, a cell wall protein of Staphylococcus aureus
    Md. Nazmussakib Shuvo, Tawsif Al Arian, Farhan Fuad, Mahmood Hasan Noman, Md. Nuhu Alam, Mahbubul Kabir Himel, Aparna Shil · 2026 · PLoS ONE
67. Network pharmacology-based screening of active constituents of Avicennia marina and their clinical biochemistry related mechanism against breast cancer
    Faez Falah Alshehri, Zafer Saad Alshehri · 2023 · Journal of Biomolecular Structure and Dynamics
68. Network Pharmacology-based Virtual Screening of Chemical Constituents from Vitexnegundo Linn’s Discovered Novel Molecular Targets for Breast Cancer Treatment
    Rajesh Basnet, Buddha Bahadur Basnet, Obed Boadi Amissah, Rongqi Huang, Yirong Sun, Jean de Dieu Habimana, Zhiyuan Li · 2024 · Current Cancer Drug Targets
69. Euphorbia neriifolia L. phytochemical lead compounds discovered using pharmacoinformatic methods as possible SARS CoV-2 main protease inhibitors
    Vedanshu Malviya, Mukund Ganeshrao Tawar, Prashant J. Burange, Ritu Bairagi, Vaibhav BHADANGE, Chaitanya VIKHAR · 2023 · Journal of Research in Pharmacy
70. Evaluation of O-methyl substituted quercetin analogues as DPP-4 Inhibitor: in silico study
    Sonia Kamboj, Shivam, Minky Mukhija, Jyoti Monga, Prabhjot Singh Bajwa, Jasmine Chaudhary · 2024 · Journal of Integrated Science and Technology
71. Investigation of Cnidium monnieri compounds as phosphodiesterase-5 antagonists in erectile dysfunction via molecular docking and dynamic simulation
    Damilola Alex Omoboyowa · 2024 · Informatics in Medicine Unlocked
72. QSAR Modeling, Molecular Docking and ADMET Study of Aryl Fluorosulfate Derivatives as Potential Anti-TB Agents
    Yakun Zhang, Jianbo Tong, Jia-Le Guo, Zhi-Peng Qing · 2024 · Polycyclic aromatic compounds
73. Calculated antioxidant activity of selected phenolic compounds
    Sandra Cotes, José Cotuá, Amner Muñoz-Acevedo · 2018 · Canadian Journal of Chemistry
74. Molecular structure analysis and biological properties investigation on antiseptic drug; 2-amino-1-phenyl-1-propanol using spectroscopic and computational research analysis
    A. Abbas Manthiri, S. Ramalingam, Gene George, R. Aarthi · 2021 · Heliyon
75. Computational Medicinal Chemistry to Target GPCRs
    Dóra Judit Kiss, Gáspár Pándy‐Szekeres, György Miklós Keserű · 2022 · Elsevier eBooks
76. In vitro Inhibition Profiles and Molecular Docking Analysis of Benzohydrazide Derivatives on Red Blood Cell Carbonic Anhydrases Isozymes
    Pınar Güller, Işıl Nihan Korkmaz, Ramazan Kalın, Aykut Öztekіn, Hasan Özdemіr · 2022 · Current Computer - Aided Drug Design
77. Comparative Computational Screening of Natural-based Partial Agonists for PPARγ Receptor
    Leila Moradi Haghgou, Reinhard Schneider, Bahram Maleki Zanjani, Taher Harkinezhad · 2023 · Medicinal Chemistry
78. In silico Molecular Docking Analysis of Three Molecules Isolated from Litsea guatemalensis Mez on Anti-inflammatory Receptors
    Lucrecia Peralta, Allan Vásquez, Nereida Marroquín, Lesbia Guerra, Sully Margot Cruz, Armando Cáceres · 2023 · Combinatorial Chemistry & High Throughput Screening
79. Rationalizing Structure and Target Relationships between Current Drugs
    Ye Hu, Jürgen Bajorath · 2012 · The AAPS Journal
80. Application of the quantum mechanical IEF/PCM-MST hydrophobic descriptors to selectivity in ligand binding
    Tiziana Ginex, J. A. Muñoz, Enric Herrero, Enric Gibert, Pietro Cozzini, Francisco Javier Luque · 2016 · Journal of Molecular Modeling
81. Design and Development of Sulfonamide-Chalcones as Antiepileptic Candidates: Computational and Zebrafish-Based Validation Approaches
    Anis Nasuha Adzahar, Nik Nur Farhana Nik Aizan, Muhammad Alif Mohammad Latif, Muhammad Syafiq Akmal Mohd Fahmi, Ahmad Zaidi Ismail, Siti Munirah Mohd Faudzi · 2025 · ACS Omega
82. Structural tuning of diclofenac for enhanced medicinal efficacy and reduced adverse effects: an integrating computational validation
    Ibrahim Khalil, Sadia Zaman, Ishrat Jahan Aliza, Marjia Rahman Tanny, Tasnim Hasan, Monir Uzzaman · 2026 · RSC Advances
83. Avaliação da toxicidade in silico do monoterpeno ascaridol
    Maria Tays Pereira Santana, Thallita Alves dos Santos, Lucas Linhares Gomes, Heloísa Mara Batista Fernandes de Oliveira, Gymenna Maria Tenório Guênes, Maria Angélica Sátyro Gomes Alves, Elizandra Silva da Penha, Raline Mendonça dos Anjos, Vinícius Filgueiras de Oliveira, Aleson Pereira de Sousa et al. · 2020 · Research Society and Development
84. In silico Study of Alkaloid Compounds with Computational Approach for Selection of Drug Leads for COVID-19
    Stephanie Audrey Victoria, Ihsan Tria Pramanda, Arli Aditya Parikesit · 2023 · Coronaviruses
85. In silico exploration of phytochemicals as inhibitors for acute myeloid leukemia by targeting LIN28A gene: A cheminformatics study
    Amr Hassan, Sameh E. Hassanein, El-Sayed A El-Absawy · 2024 · Computers in Biology and Medicine
86. Construction of Biologically Potential Library by Diversity-Oriented Synthesis
    Hong Liu · 2013 · Organic Chemistry Current Research
87. Molecular Modeling Studies on Biochanin-A as a Potential Dual inhibitor for VEGFR-2 and Cyclin D1-CDK-4 Complex
    Mohamed A. Ramadan, Dalal Abu-ELElla, Mai Fathy Tolba, Amgad Albohy, Suher K. Zada · 2021 · Archives of Pharmaceutical Sciences Ain Shams University
88. Virtual target screening to rapidly identify potential protein targets of natural products in drug discovery
    Yuri Pevzner, Daniel N. Santiago, Jacqueline L. von Salm, Rainer S. Metcalf, Kenyon G. Daniel, Laurent Calcul, H. Lee Woodcock, Bill J. Baker, Wayne C. Guida, Wesley H. Brooks · 2014 · AIMS molecular science
89. Biofocussed chemoprospecting: An efficient approach for drug discovery
    Balmukund Sureshkumar Thakkar, Marte Albrigtsen, John S. M. Svendsen, Jeanette Hammer Andersen, Richard Alan Engh · 2017 · Chemical Biology & Drug Design
90. Gene ontology enrichment analysis of PPAR-γ modulators from Cassia glauca in diabetes mellitus
    Shama G. Ternikar, M. B. Patil, Ismail Pasha, Prarambh S. R. Dwivedi · 2021 · Journal of Diabetes & Metabolic Disorders
91. Antibacterial sensitivity, molecular docking, ADMET analysis, synthesis and spectroscopic structural elucidation of benzodioxol linked chalcone derivatives
    Mallappa, B. N. Nippu, Girish Chandra Sharma, Mukesh Jangir, Anupama Sharma, Naveen Singh Chauhan · 2024 · Results in Chemistry
92. Virtual screening of polyherbal compounds for AKT1 and HSPB1 inhibition in breast cancer apoptosis pathway
    Nadia Wahyuningsih, Fatchiyah Fatchiyah, Turhadi Turhadi, Nashi Widodo, Sri Rahayu, Muhaimin Rifa’i · 2025 · Computational Biology and Chemistry
93. In silico exploration of bioactive secondary metabolites with anesthetic effects on sodium channels Nav 1.7, 1.8, and 1.9 in painful human dental pulp
    Ravinder Singh Saini, Rayan Ibrahim H. Binduhayyim, Mohamed Saheer Kuruniyan, Artak G. Heboyan · 2025 · Molecular Pain
94. AI-driven pipeline discovers ombuin as a novel M1 macrophage polarization inhibitor for sepsis treatment
    Shuchen Gong, Lan Jiang, Qi-xiu Li, Chen Yang, Le Yu, Shu-ying Lv, Guang Yang, Zhao-xu Yang, Han Huang, Yuming Hu et al. · 2026 · Acta Pharmacologica Sinica
95. Translating Alzheimer’s disease proteomics into drug discovery opportunities
    Eleanor Drummond, Eryn L. Werry, Tomas Kavanagh, Sian Genoud, A Cho, Shihui Chen, Jonathan Du, David E. Hibbs, Michael Kassiou · 2026 · Molecular Neurodegeneration Advances
96. Design and Synthesis of Novel Bioactive Squamolone Derivatives Targeting Carbonic Anhydrase and Acetylcholinesterase Enzymes
    İrfan Koca, İrfan Çapan, Eda Mehtap Üç, Yusuf Sert, Yeliz Demir, İlhami Gülçın · 2026 · ACS Omega
97. DESIGNING DISULFIDE CYCLIC PEPTIDE AS FUSION INHIBITOR THAT TARGETS DENV ENVELOPE PROTEIN
    Usman Sumo Friend Tambunan, William Chua, Arli Aditya Parikesit, Djati Kerami · 2016 · Jurnal Teknologi
98. Computational and in vitro analyses of the antibacterial effect of the ethanolic extract of Pluchea indica L. leaves
    Dwi Kusuma Wahyuni, Junairiah Junairiah, Chery Rosyanti, Viol Dhea Kharisma, Alvi Jauharotus Syukriya, Cici Tya Rahmawati, Purkan Purkan, Sreeramanan Subramanıam, Sehanat Prasongsuk, Hery Purnobasuki · 2024 · Biomedical Reports
99. Systems Pharmacology, Molecular Modeling, and Molecular Dynamics Simulation Analyses Provide Insights into the Molecular Mechanism of Trianthema portulacastrum L. for the Treatment of Osteoarthritis
    Safar M. Alqahtani · 2024 · Journal of Disability Research
100. Ex Vivo Molecular Studies and In Silico Small Molecule Inhibition of Plasmodium falciparum Bromodomain Protein 1
     David Oladoke Oladejo, Titilope M. Dokunmu, Gbolahan Oladipupo Oduselu, Daniel O. Oladejo, Olubanke Olujoke Ogunlana, Emeka Iweala · 2025 · Drugs and Drug Candidates